Effect of iodic acid concentration in preparation of zinc iodate: Experimental characterization of Zn(IO3)2, and its physical properties from density functional theory

Abstract

We synthesized pure Zn(IO3)2 structures employing a chemical method and characterized them using the electron microscopy to understand the effect of acidity on particle size. The average particle size of Zn(IO3)2 sample was measured to be 46 nm. We analyzed the results of X-ray diffraction characterization, scanning electron microscopy (SEM), UV–vis absorbance and FTIR spectra. Structural, mechanical, electronic, and related linear optical properties of monoclinic Zn(IO3)2 have been explored using density functional theory (DFT) methodology based on pseudo-potential plane wave method approach. The electronic structure shows that Zn(IO3)2 has an indirect band gap of 2.59 eV. This value is underestimated, due to DFT shortcoming, compared to the experimental optical band gap that was extracted from the absorbance curve and evaluated at 3.53 eV. The dielectric functions and associated optical responses spectra were calculated. The present zinc iodate could be considered as a promising material for optoelectronics and nonlinear optics applications.